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First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

2009; Elsevier BV; Volume: 46; Issue: 1 Linguagem: Inglês

10.1016/j.commatsci.2009.02.029

1879-0801

Jianyu Chen, Guangjun Zhao, Dunhua Cao, Hongjun Li, Shengming Zhou,

Catalytic Processes in Materials Science

The electronic structures and absorption spectra of perfect YAlO3 crystal and YAlO3 crystal containing F center (oxygen vacancy VO2+ catching two electrons) with lattice structure optimized were calculated using density functional theory code CASTEP. The calculated electronic structures of YAlO3 crystal containing F center appear new density of states in forbidden band compared with that of perfect YAlO3 crystal and the calculated absorption spectra of the YAlO3 containing F center along three lattice parameter directions exhibit absorption bands in the range from 200 to 300 nm which are in agreement with experimental values. These new absorption bands are caused by separated F center in YAlO3 crystal.